Glycoside
GD139679
Name:
petunidin 3-(6''-p-coumarylglucoside)-5-(6'''-malonylglucoside)Formula:
C40H43O22Smiles:
COc1cc(C2Oc3cc(O)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)c3C=C2OC2OC(COC(=O)C=Cc3ccc([OH2+])cc3)C(O)C(O)C2O)cc(O)c1OAglycone:
COC(=O)C=Cc1ccc([OH2+])cc1.COC(=O)CC(=O)O.COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(O)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.38 |
| AlogP: | -0.99 | Num_rotatable_bonds: | 14 |
| MolWt: | 875.76 | Num_heavy_atoms: | 62 |
| TPSA: | 350.25 | NumAromaticRings: | 3 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD45274
Formula: C16H14O7
Smiles:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(O)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.12 |
| AlogP: | 2.55 | Num_rotatable_bonds: | 2 |
| MolWt: | 318.28 | Num_heavy_atoms: | 23 |
| TPSA: | 119.61 | NumAromaticRings: | 2 |
AD45655
Formula: C10H11O3
Smiles:
COC(=O)C=Cc1ccc([OH2+])cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 2 |
| MolWt: | 179.19 | Num_heavy_atoms: | 13 |
| TPSA: | 49.2 | NumAromaticRings: | 1 |
